[5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid

C18H19BN4O3 — CID 167448824

IUPAC[5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid
SMILESO=C(c1cnc2c(ccn2-c2ccc(B(O)O)nc2)c1)N1CCCCC1
InChIInChI=1S/C18H19BN4O3/c24-18(22-7-2-1-3-8-22)14-10-13-6-9-23(17(13)21-11-14)15-4-5-16(19(25)26)20-12-15/h4-6,9-12,25-26H,1-3,7-8H2
InChIKeyXVQOOWMWICHASN-UHFFFAOYSA-N
MW350.19 g/mol
LogP0.73
Rot. Bonds3

About [5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid

[5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid (PubChem CID 167448824) has the molecular formula C18H19BN4O3 and a molecular weight of 350.19 g/mol. Its IUPAC name is [5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid
PubChem CID167448824
Molecular FormulaC18H19BN4O3
Molecular Weight350.19 g/mol
Exact Mass350.16
IUPAC Name[5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid
SMILESO=C(c1cnc2c(ccn2-c2ccc(B(O)O)nc2)c1)N1CCCCC1
InChIInChI=1S/C18H19BN4O3/c24-18(22-7-2-1-3-8-22)14-10-13-6-9-23(17(13)21-11-14)15-4-5-16(19(25)26)20-12-15/h4-6,9-12,25-26H,1-3,7-8H2
InChIKeyXVQOOWMWICHASN-UHFFFAOYSA-N
XLogP0.73
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[1-(6-amino-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811222
[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 164969812
(1-phenylpyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone
CID 164780325
piperidin-1-yl-(1-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 156810735
[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811184
4-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile
CID 156811294
azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167448880
[1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 178044013
(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;ethane
CID 156811391
5-[5-(4-fluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxamide
CID 156811048
(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164780337
2-cyclohexyl-1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]ethanone
CID 170530612

Frequently Asked Questions

What is the IUPAC name of [5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid?
The IUPAC name of [5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid (CID 167448824) is [5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid.
What is the SMILES notation for [5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid?
The canonical SMILES for [5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid is O=C(c1cnc2c(ccn2-c2ccc(B(O)O)nc2)c1)N1CCCCC1.
What is the InChIKey of [5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid?
The InChIKey is XVQOOWMWICHASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN4O3/c24-18(22-7-2-1-3-8-22)14-10-13-6-9-23(17(13)21-11-14)15-4-5-16(19(25)26)20-12-15/h4-6,9-12,25-26H,1-3,7-8H2.
What are the key properties of [5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid?
[5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid has a molecular weight of 350.19 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid is sourced from PubChem (CID 167448824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).